(3S,4R,5S)-1,3,4,5-tetrahydroxy-6-(prop-2-enylamino)hexan-2-one

C9H17NO5 — CID 88787004

IUPAC(3S,4R,5S)-1,3,4,5-tetrahydroxy-6-(prop-2-enylamino)hexan-2-one
SMILESC=CCNC[C@H](O)[C@@H](O)[C@H](O)C(=O)CO
InChIInChI=1S/C9H17NO5/c1-2-3-10-4-6(12)8(14)9(15)7(13)5-11/h2,6,8-12,14-15H,1,3-5H2/t6-,8+,9+/m0/s1
InChIKeyDSLDEEPFLMFHFZ-NBEYISGCSA-N
MW219.24 g/mol
LogP-2.59
Rot. Bonds8

About (3S,4R,5S)-1,3,4,5-tetrahydroxy-6-(prop-2-enylamino)hexan-2-one

(3S,4R,5S)-1,3,4,5-tetrahydroxy-6-(prop-2-enylamino)hexan-2-one (PubChem CID 88787004) has the molecular formula C9H17NO5 and a molecular weight of 219.24 g/mol. Its IUPAC name is (3S,4R,5S)-1,3,4,5-tetrahydroxy-6-(prop-2-enylamino)hexan-2-one.

Molecular Properties

Compound Name(3S,4R,5S)-1,3,4,5-tetrahydroxy-6-(prop-2-enylamino)hexan-2-one
PubChem CID88787004
Molecular FormulaC9H17NO5
Molecular Weight219.24 g/mol
Exact Mass219.11
IUPAC Name(3S,4R,5S)-1,3,4,5-tetrahydroxy-6-(prop-2-enylamino)hexan-2-one
SMILESC=CCNC[C@H](O)[C@@H](O)[C@H](O)C(=O)CO
InChIInChI=1S/C9H17NO5/c1-2-3-10-4-6(12)8(14)9(15)7(13)5-11/h2,6,8-12,14-15H,1,3-5H2/t6-,8+,9+/m0/s1
InChIKeyDSLDEEPFLMFHFZ-NBEYISGCSA-N
XLogP-2.59
TPSA110.02 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 5-2.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,5S)-1,3,4,5-tetrahydroxy-6-(prop-2-enylamino)hexan-2-one?
The IUPAC name of (3S,4R,5S)-1,3,4,5-tetrahydroxy-6-(prop-2-enylamino)hexan-2-one (CID 88787004) is (3S,4R,5S)-1,3,4,5-tetrahydroxy-6-(prop-2-enylamino)hexan-2-one.
What is the SMILES notation for (3S,4R,5S)-1,3,4,5-tetrahydroxy-6-(prop-2-enylamino)hexan-2-one?
The canonical SMILES for (3S,4R,5S)-1,3,4,5-tetrahydroxy-6-(prop-2-enylamino)hexan-2-one is C=CCNC[C@H](O)[C@@H](O)[C@H](O)C(=O)CO.
What is the InChIKey of (3S,4R,5S)-1,3,4,5-tetrahydroxy-6-(prop-2-enylamino)hexan-2-one?
The InChIKey is DSLDEEPFLMFHFZ-NBEYISGCSA-N. The full InChI is InChI=1S/C9H17NO5/c1-2-3-10-4-6(12)8(14)9(15)7(13)5-11/h2,6,8-12,14-15H,1,3-5H2/t6-,8+,9+/m0/s1.
What are the key properties of (3S,4R,5S)-1,3,4,5-tetrahydroxy-6-(prop-2-enylamino)hexan-2-one?
(3S,4R,5S)-1,3,4,5-tetrahydroxy-6-(prop-2-enylamino)hexan-2-one has a molecular weight of 219.24 g/mol, XLogP of -2.59, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5S)-1,3,4,5-tetrahydroxy-6-(prop-2-enylamino)hexan-2-one is sourced from PubChem (CID 88787004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).